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Title: Materials Data on Li2SO4 by Materials Project

Abstract

Li2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with eight LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+more » atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4556
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2SO4; Li-O-S
OSTI Identifier:
1208250
DOI:
10.17188/1208250

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2SO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208250.
Persson, Kristin, & Project, Materials. Materials Data on Li2SO4 by Materials Project. United States. doi:10.17188/1208250.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2SO4 by Materials Project". United States. doi:10.17188/1208250. https://www.osti.gov/servlets/purl/1208250. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208250,
title = {Materials Data on Li2SO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with eight LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom.},
doi = {10.17188/1208250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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